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	hartrees
Energy at 0K	-307.546920
Energy at 298.15K	-307.557928
Nuclear repulsion energy	261.105329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3015	2992	0.00
2	A_g	2899	2876	0.00
3	A_g	1462	1451	0.00
4	A_g	1385	1374	0.00
5	A_g	1291	1281	0.00
6	A_g	1114	1106	0.00
7	A_g	971	964	0.00
8	A_g	811	804	0.00
9	A_g	427	424	0.00
10	A_g	404	401	0.00
11	A_u	3014	2991	100.43
12	A_u	2890	2868	54.64
13	A_u	1449	1438	0.15
14	A_u	1355	1345	25.93
15	A_u	1244	1235	27.36
16	A_u	1082	1073	14.80
17	A_u	1070	1062	163.71
18	A_u	857	851	18.71
19	A_u	241	239	0.97
20	B_g	3014	2991	0.00
21	B_g	2901	2879	0.00
22	B_g	1448	1437	0.00
23	B_g	1324	1313	0.00
24	B_g	1202	1193	0.00
25	B_g	1071	1063	0.00
26	B_g	838	831	0.00
27	B_g	474	470	0.00
28	B_u	3015	2991	64.25
29	B_u	2908	2886	188.38
30	B_u	1457	1446	8.15
31	B_u	1378	1367	7.53
32	B_u	1281	1272	7.70
33	B_u	1034	1026	8.99
34	B_u	844	838	56.63
35	B_u	593	588	11.77
36	B_u	260	258	16.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.768	1.184
C2	0.000	0.768	-1.184
C3	0.000	-0.768	1.184
C4	0.000	-0.768	-1.184
O5	-0.648	-1.276	0.000
O6	0.648	1.276	0.000
H7	-1.046	1.138	1.239
H8	-1.046	1.138	-1.239
H9	1.046	-1.138	-1.239
H10	1.046	-1.138	1.239
H11	0.564	1.167	-2.043
H12	0.564	1.167	2.043
H13	-0.564	-1.167	-2.043
H14	-0.564	-1.167	2.043

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.3688	1.5370	2.8237	2.4497	1.4421	1.1104	2.6647	3.2553	2.1748	3.3003	1.1019	3.8053	2.1915
C2	2.3688		2.8237	1.5370	2.4497	1.4421	2.6647	1.1104	2.1748	3.2553	1.1019	3.3003	2.1915	3.8053
C3	1.5370	2.8237		2.3688	1.4421	2.4497	2.1748	3.2553	2.6647	1.1104	3.8053	2.1915	3.3003	1.1019
C4	2.8237	1.5370	2.3688		1.4421	2.4497	3.2553	2.1748	1.1104	2.6647	2.1915	3.8053	1.1019	3.3003
O5	2.4497	2.4497	1.4421	1.4421		2.8616	2.7415	2.7415	2.1028	2.1028	3.4074	3.4074	2.0473	2.0473
O6	1.4421	1.4421	2.4497	2.4497	2.8616		2.1028	2.1028	2.7415	2.7415	2.0473	2.0473	3.4074	3.4074
H7	1.1104	2.6647	2.1748	3.2553	2.7415	2.1028		2.4771	3.9607	3.0905	3.6551	1.7999	4.0388	2.4883
H8	2.6647	1.1104	3.2553	2.1748	2.7415	2.1028	2.4771		3.0905	3.9607	1.7999	3.6551	2.4883	4.0388
H9	3.2553	2.1748	2.6647	1.1104	2.1028	2.7415	3.9607	3.0905		2.4771	2.4883	4.0388	1.7999	3.6551
H10	2.1748	3.2553	1.1104	2.6647	2.1028	2.7415	3.0905	3.9607	2.4771		4.0388	2.4883	3.6551	1.7999
H11	3.3003	1.1019	3.8053	2.1915	3.4074	2.0473	3.6551	1.7999	2.4883	4.0388		4.0855	2.5931	4.8390
H12	1.1019	3.3003	2.1915	3.8053	3.4074	2.0473	1.7999	3.6551	4.0388	2.4883	4.0855		4.8390	2.5931
H13	3.8053	2.1915	3.3003	1.1019	2.0473	3.4074	4.0388	2.4883	1.7999	3.6551	2.5931	4.8390		4.0855
H14	2.1915	3.8053	1.1019	3.3003	2.0473	3.4074	2.4883	4.0388	3.6551	1.7999	4.8390	2.5931	4.0855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	O5	110.592	C1	C3	H10	109.412
C1	C3	H14	111.227	C1	O6	C2	110.424
C2	C4	O5	110.592	C2	C4	H9	109.412
C2	C4	H13	111.227	C3	C1	O6	110.592
C3	C1	H7	109.412	C3	C1	H12	111.227
C3	O5	C4	110.424	C4	C2	O6	110.592
C4	C2	H8	109.412	C4	C2	H11	111.227
O5	C3	H10	110.262	O5	C3	H14	106.406
O5	C4	H9	110.262	O5	C4	H13	106.406
O6	C1	H7	110.262	O6	C1	H12	106.406
O6	C2	H8	110.262	O6	C2	H11	106.406
H7	C1	H12	108.895	H8	C2	H11	108.895
H9	C4	H13	108.895	H10	C3	H14	108.895

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)

using model chemistry: BLYP/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.058
2	C	0.058
3	C	0.058
4	C	0.058
5	O	-0.445
6	O	-0.445
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078
11	H	0.086
12	H	0.086
13	H	0.086
14	H	0.086

<r²>	142.544
(<r²>)^1/2	11.939

All results from a given calculation for C4H8O2 (1,4-Dioxane)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₄H₈O₂ (1,4-Dioxane)